5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole

C19H26N8 — CID 172619704

IUPAC5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole
SMILESC=Cc1ccc(CC(CCCCCCc2nn[nH]n2)Cc2nn[nH]n2)cc1
InChIInChI=1S/C19H26N8/c1-2-15-9-11-16(12-10-15)13-17(14-19-22-26-27-23-19)7-5-3-4-6-8-18-20-24-25-21-18/h2,9-12,17H,1,3-8,13-14H2,(H,20,21,24,25)(H,22,23,26,27)
InChIKeyKFZPULFAIFVBCH-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.95
Rot. Bonds12

About 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole

5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole (PubChem CID 172619704) has the molecular formula C19H26N8 and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole
PubChem CID172619704
Molecular FormulaC19H26N8
Molecular Weight366.47 g/mol
Exact Mass366.23
IUPAC Name5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole
SMILESC=Cc1ccc(CC(CCCCCCc2nn[nH]n2)Cc2nn[nH]n2)cc1
InChIInChI=1S/C19H26N8/c1-2-15-9-11-16(12-10-15)13-17(14-19-22-26-27-23-19)7-5-3-4-6-8-18-20-24-25-21-18/h2,9-12,17H,1,3-8,13-14H2,(H,20,21,24,25)(H,22,23,26,27)
InChIKeyKFZPULFAIFVBCH-UHFFFAOYSA-N
XLogP2.95
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole?
The IUPAC name of 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole (CID 172619704) is 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole is C=Cc1ccc(CC(CCCCCCc2nn[nH]n2)Cc2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole?
The InChIKey is KFZPULFAIFVBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8/c1-2-15-9-11-16(12-10-15)13-17(14-19-22-26-27-23-19)7-5-3-4-6-8-18-20-24-25-21-18/h2,9-12,17H,1,3-8,13-14H2,(H,20,21,24,25)(H,22,23,26,27).
What are the key properties of 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole?
5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole has a molecular weight of 366.47 g/mol, XLogP of 2.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-ethenylphenyl)methyl]-8-(2H-tetrazol-5-yl)octyl]-2H-tetrazole is sourced from PubChem (CID 172619704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).